1-[(3-fluorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 447332
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)Cc1cc(F)ccc1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F)(CC=C)O
• InChI: InChI=1S/C21H27FN2O3/c1-3-10-21(27,11-4-2)15-23-20(26)17-8-9-19(25)24(14-17)13-16-6-5-7-18(22)12-16/h3-7,12,17,27H,1-2,8-11,13-15H2,(H,23,26)
• InChIKey: RIFWFYCZPSAIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0844514
• LogD (pH = 7.4): 2.0844517
• Log P: 2.0844517
• Molar Refractivity: 103.0769 cm^3
• Polarizability: 39.443943 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -3.37
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9